2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide

C34H33FN6O3 — CID 43820668

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 43820668) has the molecular formula C34H33FN6O3 and a molecular weight of 592.68 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 43820668
• Molecular Formula: C34H33FN6O3
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.26
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: Cc1ccccc1CN(C(=O)Cn1nnc2ccccc21)C(C(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C34H33FN6O3/c1-24-6-2-3-7-26(24)22-40(32(42)23-41-31-9-5-4-8-30(31)37-38-41)33(25-10-12-27(35)13-11-25)34(43)36-28-14-16-29(17-15-28)39-18-20-44-21-19-39/h2-17,33H,18-23H2,1H3,(H,36,43)
• InChIKey: VJFCZOKDHPKMPU-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide (CID 43820668) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide is Cc1ccccc1CN(C(=O)Cn1nnc2ccccc21)C(C(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide?

The InChIKey is VJFCZOKDHPKMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O3/c1-24-6-2-3-7-26(24)22-40(32(42)23-41-31-9-5-4-8-30(31)37-38-41)33(25-10-12-27(35)13-11-25)34(43)36-28-14-16-29(17-15-28)39-18-20-44-21-19-39/h2-17,33H,18-23H2,1H3,(H,36,43).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 592.68 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 43820668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).